4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one

C28H28FN3O5 — CID 67138408

IUPAC4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2
InChIInChI=1S/C28H28FN3O5/c1-28(2,3)17-9-15(10-19-25(17)37-14-21(34)18-7-6-8-32(18)19)20(33)13-31-12-16-11-22(35-4)26(36-5)24(29)23(16)27(31)30/h6-11,30H,12-14H2,1-5H3/b30-27-
InChIKeyWMAAKZVNUVWXIW-IKPAITLHSA-N
MW505.55 g/mol
LogP4.53
Rot. Bonds5

About 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one

4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (PubChem CID 67138408) has the molecular formula C28H28FN3O5 and a molecular weight of 505.55 g/mol. Its IUPAC name is 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one.

Molecular Properties

Compound Name4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
PubChem CID67138408
Molecular FormulaC28H28FN3O5
Molecular Weight505.55 g/mol
Exact Mass505.20
IUPAC Name4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one
SMILES[H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2
InChIInChI=1S/C28H28FN3O5/c1-28(2,3)17-9-15(10-19-25(17)37-14-21(34)18-7-6-8-32(18)19)20(33)13-31-12-16-11-22(35-4)26(36-5)24(29)23(16)27(31)30/h6-11,30H,12-14H2,1-5H3/b30-27-
InChIKeyWMAAKZVNUVWXIW-IKPAITLHSA-N
XLogP4.53
TPSA93.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.55
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
The IUPAC name of 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one (CID 67138408) is 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one.
What is the SMILES notation for 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
The canonical SMILES for 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one is [H]/N=C1/c2c(cc(OC)c(OC)c2F)CN1CC(=O)c1cc2c(c(C(C)(C)C)c1)OCC(=O)c1cccn1-2.
What is the InChIKey of 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
The InChIKey is WMAAKZVNUVWXIW-IKPAITLHSA-N. The full InChI is InChI=1S/C28H28FN3O5/c1-28(2,3)17-9-15(10-19-25(17)37-14-21(34)18-7-6-8-32(18)19)20(33)13-31-12-16-11-22(35-4)26(36-5)24(29)23(16)27(31)30/h6-11,30H,12-14H2,1-5H3/b30-27-.
What are the key properties of 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one?
4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one has a molecular weight of 505.55 g/mol, XLogP of 4.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-[2-(4-fluoro-3-imino-5,6-dimethoxy-1H-isoindol-2-yl)acetyl]pyrrolo[2,1-d][1,5]benzoxazepin-7-one is sourced from PubChem (CID 67138408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).